# Publications 2021

Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators

Journal of Physics: Condensed Matter,
(2021);

doi:10.1088/1361-648x/abf20c

Ultra-coarse-graining of homopolymers in inhomogeneous systems

J. Phys.: Condens. Matter,
(2021);

BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks

J. Chem. Phys. 154,
124123
(2021);

URL: https://aip.scitation.org/doi/10.1063/5.0045441

doi:10.1063/5.0045441

Numerical methods for compressible fluid flows

Springer, Modeling, Simulation and Applications , Vol. 20 (2021);

Analysis of a viscoelastic phase separation model

J. Phys.: Condens. Matter,
(2021);

Force probe simulations using an adaptive resolution scheme

Journal of Physics: Condensed Matter,
(2021);

doi:10.1088/1361-648x/abed18

Iterative integral equation methods for structural coarse-graining

The Journal of Chemical Physics 154 (8),
084118
(2021);

doi:10.1063/5.0038633

Combination of Hybrid Particle-Field Molecular Dynamics and Slip-Springs for the Efficient Simulation of Coarse-Grained Polymer Models: Static and Dynamic Properties of Polystyrene Melts

J. Chem. Theor. Comput. 17,
474–487
(2021);

doi:10.1021/acs.jctc.0c00954

Atomistic hybrid particle-field molecular dynamics combined with slip-springs: Restoring entangled dynamics to simulations of polymer melts

J. Comput. Chem. 42,
6-18
(2021);

doi:10.1002/jcc.26428

Knotting Behaviour of Polymer Chains in the Melt State for Soft-core Models with and without Slip-springs

, J. Phys.: Condens. Matter ,
(2021);

doi:10.1088/1361-648X/abef25

Mechanisms of Nucleation and Solid−Solid-Phase Transitions in Triblock Janus Assemblies

Journal of Chemical Theory and Computation 17 (3),
1742−1754
(2021);

URL: https://dx.doi.org/10.1021/acs.jctc.0c01080

doi:10.1021/acs.jctc.0c01080

Wall slip and bulk yielding in soft particle suspensions

Journal of Rheology 65 (2),
199-212
(2021);

Publication resulting from a PhD secondment of Gerhard Jung (TRR student) in Durham in 2018

doi:10.1122/8.0000171

## Contact

- Scientific Coordinator of the TRR 146
- Dr. Giovanni Settanni
- Staudingerweg 9
- D-55128 Mainz
- trr146NHDLek@MHuni-mainz.de